1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione

C22H26O2 — CID 166515280

IUPAC1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
SMILESCC(C)c1ccc(C(=O)CCC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26O2/c1-15(2)17-5-9-19(10-6-17)21(23)13-14-22(24)20-11-7-18(8-12-20)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyLSBFXVPWEBLADJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.78
Rot. Bonds7

About 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione

1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione (PubChem CID 166515280) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
PubChem CID166515280
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
SMILESCC(C)c1ccc(C(=O)CCC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26O2/c1-15(2)17-5-9-19(10-6-17)21(23)13-14-22(24)20-11-7-18(8-12-20)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyLSBFXVPWEBLADJ-UHFFFAOYSA-N
XLogP5.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388
5-oxo-5-(4-propan-2-ylphenyl)pentanoate
CID 7022366
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
N-(4-methylphenyl)-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 94322030
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070
6-amino-4-ethyl-1-(4-propan-2-ylphenyl)hexan-1-one
CID 116578308
1-(4-fluorophenyl)-3-(4-propan-2-ylanilino)propan-1-one
CID 4249451

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione?
The IUPAC name of 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione (CID 166515280) is 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione is CC(C)c1ccc(C(=O)CCC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione?
The InChIKey is LSBFXVPWEBLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-15(2)17-5-9-19(10-6-17)21(23)13-14-22(24)20-11-7-18(8-12-20)16(3)4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione?
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione has a molecular weight of 322.45 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione is sourced from PubChem (CID 166515280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).